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Geometry for C3H6N2 (3-Aminopropionitrile) 1A' CS

1910171554
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 INChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N

B3PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.5470 -0.0777 0.8183   -2.5034 -0.4757 0.8183
H2 2.5470 -0.0777 -0.8183   -2.5034 -0.4757 -0.8183
N3 2.2159 -0.5763 0.0000   -2.2882 0.0827 0.0000
H4 0.4738 -1.2840 0.8749   -0.7406 1.1509 0.8749
H5 0.4738 -1.2840 -0.8749   -0.7406 1.1509 -0.8749
C6 0.7736 -0.7004 0.0000   -0.9069 0.5162 0.0000
H7 0.2773 1.2324 0.8796   -0.0038 -1.2632 0.8796
H8 0.2773 1.2324 -0.8796   -0.0038 -1.2632 -0.8796
C9 0.0000 0.6403 0.0000   0.1387 -0.6251 0.0000
N10 -2.5833 0.2731 0.0000   2.5812 0.2928 0.0000
C11 -1.4444 0.4568 0.0000   1.5090 -0.1332 0.0000
Atom - Atom Distances (Å)
  H1 H2 N3 H4 H5 C6 H7 H8 C9 N10 C11
H1 1.6365 1.0138 2.3993 2.9360 2.0500 2.6214 3.1226 2.7699 5.2070 4.1093
H2 1.6365 1.0138 2.9360 2.3993 2.0500 3.1226 2.6214 2.7699 5.2070 4.1093
N3 1.0138 1.0138 2.0740 2.0740 1.4477 2.7935 2.7935 2.5280 4.8738 3.8033
H4 2.3993 2.9360 2.0740 1.7498 1.0936 2.5241 3.0739 2.1663 3.5406 2.7341
H5 2.9360 2.3993 2.0740 1.7498 1.0936 3.0739 2.5241 2.1663 3.5406 2.7341
C6 2.0500 2.0500 1.4477 1.0936 1.0936 2.1808 2.1808 1.5479 3.4952 2.5017
H7 2.6214 3.1226 2.7935 2.5241 3.0739 2.1808 1.7591 1.0959 3.1427 2.0831
H8 3.1226 2.6214 2.7935 3.0739 2.5241 2.1808 1.7591 1.0959 3.1427 2.0831
C9 2.7699 2.7699 2.5280 2.1663 2.1663 1.5479 1.0959 1.0959 2.6093 1.4560
N10 5.2070 5.2070 4.8738 3.5406 3.5406 3.4952 3.1427 3.1427 2.6093 1.1537
C11 4.1093 4.1093 3.8033 2.7341 2.7341 2.5017 2.0831 2.0831 1.4560 1.1537
Maximum atom distance is 5.2070Å between atoms H1 and N10.
picture of 3-Aminopropionitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C6 C9 115.067 C6 C9 C11 112.744
C9 C11 N10 178.079
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N3 H2 107.635 H1 N3 C6 111.564
H2 N3 C6 111.564 N3 C6 H4 108.594
N3 C6 H5 108.594 H4 C6 H5 106.266
H4 C6 C9 108.981 H5 C6 C9 108.981
C6 C9 H7 109.969 C6 C9 H8 109.969
H7 C9 H8 106.752 H7 C9 C11 108.606
H8 C9 C11 108.606

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.